
     Program PHONON v.> 4.2     starts on 25Oct2010 at 18:42:27 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 =  15 npp =   15 ncplane =   225
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    15    121      869   15    121      869     43      181
 


     Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000

     Calculation of q =    0.0000000   0.5000000   0.0000000

     Planes per process (thick) : nr3 =  15 npp =   15 ncplane =   225
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    15    121      869   15    121      869     55      259
 


     bravais-lattice index     =            2
     lattice parameter (a_0)   =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         3.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00

     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     48 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Al  tau(  1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=   200  Methfessel-Paxton smearing, width (Ry)=  0.0500

     Number of k-points >= 100: set verbosity='high' to print them.

     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.01 Mb     (    113,   6)
        NL pseudopotentials             0.01 Mb     (    113,   4)
        Each V/rho on FFT grid          0.05 Mb     (   3375)
        Each G-vector array             0.01 Mb     (    869)
        G-vector shells                 0.00 Mb     (     31)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.04 Mb     (    113,  24)
        Each subspace H/S matrix        0.01 Mb     (     24,  24)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      4,   6)

     The potential is recalculated from file :
     /home/dalcorso/tmp/_ph0al_q4/al.save/charge-density.dat

     Starting wfc are    9 atomic wfcs

     total cpu time spent up to now is      0.03 secs

     per-process dynamical memory:     3.0 Mb

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  3.33E-10,  avg # of iterations = 10.1

     total cpu time spent up to now is      2.75 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -3.1903  21.1794  21.1794  21.1794  22.5563  22.5563

          k = 0.0000 0.5000 0.0000     band energies (ev):

    -0.8350  15.7887  15.9794  15.9794  16.6949  19.6306

          k =-0.1250 0.1250-0.1250     band energies (ev):

    -2.7430  16.7428  20.1791  20.1791  23.2676  24.1718

          k =-0.1250 0.6250-0.1250     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k =-0.2500 0.2500-0.2500     band energies (ev):

    -1.4191  11.7924  19.3975  19.3975  23.3429  23.3429

          k =-0.2500 0.7500-0.2500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k =-0.3750 0.3750-0.3750     band energies (ev):

     0.7474   7.4150  19.3066  19.3066  21.3013  21.3013

          k =-0.3750 0.8750-0.3750     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k = 0.5000-0.5000 0.5000     band energies (ev):

     3.5959   3.8204  19.9001  19.9001  19.9676  19.9676

          k = 0.5000 0.0000 0.5000     band energies (ev):

     1.4602   9.5233  11.1705  17.9587  19.9901  26.2533

          k = 0.0000 0.2500 0.0000     band energies (ev):

    -2.5961  18.3812  18.3812  18.5812  21.4901  23.2599

          k = 0.0000 0.7500 0.0000     band energies (ev):

     2.0193  10.9280  14.0599  14.5358  14.5358  18.2073

          k =-0.1250 0.3750-0.1250     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k =-0.1250 0.8750-0.1250     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k =-0.2500 0.5000-0.2500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k =-0.2500 1.0000-0.2500     band energies (ev):

     6.3734   6.8680   7.9531  15.0263  16.6761  24.2859

          k = 0.6250-0.3750 0.6250     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k = 0.6250 0.1250 0.6250     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k = 0.5000-0.2500 0.5000     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k = 0.5000 0.2500 0.5000     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k = 0.3750-0.1250 0.3750     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k = 0.3750 0.3750 0.3750     band energies (ev):

     0.7474   7.4150  19.3066  19.3066  21.3013  21.3013

          k = 0.2500 0.0000 0.2500     band energies (ev):

    -2.0059  14.8070  16.1747  22.3353  22.5316  23.9983

          k = 0.2500 0.5000 0.2500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k = 0.0000 0.5000 0.0000     band energies (ev):

    -0.8350  15.7887  15.9794  15.9794  16.6949  19.6306

          k = 0.0000 1.0000 0.0000     band energies (ev):

     5.3325   6.6439  13.4765  14.0564  14.0564  17.6955

          k =-0.1250 0.6250-0.1250     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k =-0.1250 1.1250-0.1250     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k = 0.7500-0.2500 0.7500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k = 0.7500 0.2500 0.7500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k = 0.6250-0.1250 0.6250     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k = 0.6250 0.3750 0.6250     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k = 0.5000 0.0000 0.5000     band energies (ev):

     1.4602   9.5233  11.1705  17.9587  19.9901  26.2533

          k = 0.5000 0.5000 0.5000     band energies (ev):

     3.5959   3.8204  19.9001  19.9001  19.9676  19.9676

          k = 0.0000 0.7500 0.0000     band energies (ev):

     2.0193  10.9280  14.0599  14.5358  14.5358  18.2073

          k = 0.0000 1.2500 0.0000     band energies (ev):

     2.0193  10.9280  14.0599  14.5358  14.5358  18.2073

          k = 0.8750-0.1250 0.8750     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k = 0.8750 0.3750 0.8750     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k = 0.7500 0.0000 0.7500     band energies (ev):

     6.3734   6.8680   7.9531  15.0263  16.6761  24.2859

          k = 0.7500 0.5000 0.7500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k = 0.0000-1.0000 0.0000     band energies (ev):

     5.3325   6.6439  13.4765  14.0564  14.0564  17.6955

          k = 0.0000-0.5000 0.0000     band energies (ev):

    -0.8350  15.7887  15.9794  15.9794  16.6949  19.6306

          k =-0.2500 0.5000 0.0000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k =-0.2500 1.0000 0.0000     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k = 0.6250-0.3750 0.8750     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k = 0.6250 0.1250 0.8750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k = 0.5000-0.2500 0.7500     band energies (ev):

     4.6529   4.9630  13.3015  13.9662  21.8095  22.3651

          k = 0.5000 0.2500 0.7500     band energies (ev):

     4.6529   4.9630  13.3015  13.9662  21.8095  22.3651

          k = 0.7500-0.2500 1.0000     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k = 0.7500 0.2500 1.0000     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k = 0.6250-0.1250 0.8750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k = 0.6250 0.3750 0.8750     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k = 0.5000 0.0000 0.7500     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k = 0.5000 0.5000 0.7500     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k =-0.2500-1.0000 0.0000     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k =-0.2500-0.5000 0.0000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k =-0.5000-1.0000 0.0000     band energies (ev):

     7.4165   7.4165   8.3727   9.6366  24.4642  24.8680

          k =-0.5000-0.5000 0.0000     band energies (ev):

     1.4602   9.5233  11.1705  17.9587  19.9901  26.2533

          k = 0.1250-0.1250 0.1250     band energies (ev):

    -2.7430  16.7428  20.1791  20.1791  23.2676  24.1718

          k = 0.1250 0.3750 0.1250     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k = 0.2500-0.2500 0.2500     band energies (ev):

    -1.4191  11.7924  19.3975  19.3975  23.3429  23.3429

          k = 0.2500 0.2500 0.2500     band energies (ev):

    -1.4191  11.7924  19.3975  19.3975  23.3429  23.3429

          k = 0.3750-0.3750 0.3750     band energies (ev):

     0.7474   7.4150  19.3066  19.3066  21.3013  21.3013

          k = 0.3750 0.1250 0.3750     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k = 0.0000-0.2500 0.0000     band energies (ev):

    -2.5961  18.3812  18.3812  18.5812  21.4901  23.2599

          k = 0.0000 0.2500 0.0000     band energies (ev):

    -2.5961  18.3812  18.3812  18.5812  21.4901  23.2599

          k = 0.2500 0.0000 0.0000     band energies (ev):

    -2.5961  18.3812  18.3812  18.5812  21.4901  23.2599

          k = 0.2500 0.5000 0.0000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k = 0.1250-0.3750 0.1250     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k = 0.1250 0.1250 0.1250     band energies (ev):

    -2.7430  16.7428  20.1791  20.1791  23.2676  24.1718

          k = 0.3750-0.1250-0.1250     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k = 0.3750 0.3750-0.1250     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k = 0.3750 0.1250 0.1250     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k = 0.3750 0.6250 0.1250     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k = 0.2500-0.5000 0.2500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k = 0.2500 0.0000 0.2500     band energies (ev):

    -2.0059  14.8070  16.1747  22.3353  22.5316  23.9983

          k = 0.5000-0.2500-0.2500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k = 0.5000 0.2500-0.2500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k = 0.5000 0.2500 0.2500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k = 0.5000 0.7500 0.2500     band energies (ev):

     4.6529   4.9630  13.3015  13.9662  21.8095  22.3651

          k =-0.6250 0.3750-0.6250     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k =-0.6250 0.8750-0.6250     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k =-0.3750 0.6250 0.6250     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k =-0.3750 1.1250 0.6250     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k =-0.3750-0.6250-0.6250     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k =-0.3750-0.1250-0.6250     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k =-0.5000 0.2500-0.5000     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k =-0.5000 0.7500-0.5000     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k =-0.2500 0.5000 0.5000     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k =-0.2500 1.0000 0.5000     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k =-0.2500-0.5000-0.5000     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k =-0.2500 0.0000-0.5000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k =-0.3750 0.1250-0.3750     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k =-0.3750 0.6250-0.3750     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k =-0.1250 0.3750 0.3750     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k =-0.1250 0.8750 0.3750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.1250-0.3750-0.3750     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k =-0.1250 0.1250-0.3750     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k = 0.0000 0.2500 0.2500     band energies (ev):

    -2.0059  14.8070  16.1747  22.3353  22.5316  23.9983

          k = 0.0000 0.7500 0.2500     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k = 0.0000-0.2500-0.2500     band energies (ev):

    -2.0059  14.8070  16.1747  22.3353  22.5316  23.9983

          k = 0.0000 0.2500-0.2500     band energies (ev):

    -2.0059  14.8070  16.1747  22.3353  22.5316  23.9983

          k = 0.0000-0.5000 0.0000     band energies (ev):

    -0.8350  15.7887  15.9794  15.9794  16.6949  19.6306

          k = 0.0000 0.0000 0.0000     band energies (ev):

    -3.1903  21.1794  21.1794  21.1794  22.5563  22.5563

          k = 0.5000 0.0000 0.0000     band energies (ev):

    -0.8350  15.7887  15.9794  15.9794  16.6949  19.6306

          k = 0.5000 0.5000 0.0000     band energies (ev):

     1.4602   9.5233  11.1705  17.9587  19.9901  26.2533

          k = 0.1250-0.6250 0.1250     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k = 0.1250-0.1250 0.1250     band energies (ev):

    -2.7430  16.7428  20.1791  20.1791  23.2676  24.1718

          k = 0.6250-0.1250-0.1250     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k = 0.6250 0.3750-0.1250     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k = 0.6250 0.1250 0.1250     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k = 0.6250 0.6250 0.1250     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k =-0.7500 0.2500-0.7500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k =-0.7500 0.7500-0.7500     band energies (ev):

    -1.4191  11.7924  19.3975  19.3975  23.3429  23.3429

          k =-0.2500 0.7500 0.7500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k =-0.2500 1.2500 0.7500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k =-0.2500-0.7500-0.7500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k =-0.2500-0.2500-0.7500     band energies (ev):

     3.1398   7.5224  12.0333  15.5079  17.2172  24.6969

          k =-0.6250 0.1250-0.6250     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k =-0.6250 0.6250-0.6250     band energies (ev):

     0.7474   7.4150  19.3066  19.3066  21.3013  21.3013

          k =-0.1250 0.6250 0.6250     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k =-0.1250 1.1250 0.6250     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.1250-0.6250-0.6250     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k =-0.1250-0.1250-0.6250     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k = 0.0000 0.5000 0.5000     band energies (ev):

     1.4602   9.5233  11.1705  17.9587  19.9901  26.2533

          k = 0.0000 1.0000 0.5000     band energies (ev):

     7.4165   7.4165   8.3727   9.6366  24.4642  24.8680

          k = 0.0000-0.5000-0.5000     band energies (ev):

     1.4602   9.5233  11.1705  17.9587  19.9901  26.2533

          k = 0.0000 0.0000-0.5000     band energies (ev):

    -0.8350  15.7887  15.9794  15.9794  16.6949  19.6306

          k = 0.0000-0.7500 0.0000     band energies (ev):

     2.0193  10.9280  14.0599  14.5358  14.5358  18.2073

          k = 0.0000-0.2500 0.0000     band energies (ev):

    -2.5961  18.3812  18.3812  18.5812  21.4901  23.2599

          k = 0.7500 0.0000 0.0000     band energies (ev):

     2.0193  10.9280  14.0599  14.5358  14.5358  18.2073

          k = 0.7500 0.5000 0.0000     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k =-0.8750 0.1250-0.8750     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k =-0.8750 0.6250-0.8750     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k =-0.1250 0.8750 0.8750     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k =-0.1250 1.3750 0.8750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.1250-0.8750-0.8750     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k =-0.1250-0.3750-0.8750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k = 0.0000 0.7500 0.7500     band energies (ev):

     6.3734   6.8680   7.9531  15.0263  16.6761  24.2859

          k = 0.0000 1.2500 0.7500     band energies (ev):

     6.3734   6.8680   7.9531  15.0263  16.6761  24.2859

          k = 0.0000-0.7500-0.7500     band energies (ev):

     6.3734   6.8680   7.9531  15.0263  16.6761  24.2859

          k = 0.0000-0.2500-0.7500     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k =-1.0000 0.0000 0.0000     band energies (ev):

     5.3325   6.6439  13.4765  14.0564  14.0564  17.6955

          k =-1.0000 0.5000 0.0000     band energies (ev):

     7.4165   7.4165   8.3727   9.6366  24.4642  24.8680

          k = 0.2500-0.5000 0.0000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k = 0.2500 0.0000 0.0000     band energies (ev):

    -2.5961  18.3812  18.3812  18.5812  21.4901  23.2599

          k = 0.5000 0.0000-0.2500     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k = 0.5000 0.5000-0.2500     band energies (ev):

     2.0234   6.4568  15.1470  18.4486  20.3705  22.4447

          k = 0.5000-0.2500 0.0000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k = 0.5000 0.2500 0.0000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k = 0.0000 0.2500-0.5000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k = 0.0000 0.7500-0.5000     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k =-0.6250 0.3750-0.8750     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k =-0.6250 0.8750-0.8750     band energies (ev):

    -1.5644  13.6748  17.3095  18.8468  20.1252  22.7026

          k =-0.3750 0.8750 0.6250     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k =-0.3750 1.3750 0.6250     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k =-0.3750-0.8750-0.6250     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k =-0.3750-0.3750-0.6250     band energies (ev):

     3.0032   5.2359  16.0321  17.3396  19.1718  23.3122

          k =-0.3750 0.6250-0.8750     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k =-0.3750 1.1250-0.8750     band energies (ev):

     0.7486  11.5554  13.9821  15.3799  16.8434  20.9947

          k = 0.8750-0.6250 0.3750     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k = 0.8750-0.1250 0.3750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.5000 0.2500-0.7500     band energies (ev):

     4.6529   4.9630  13.3015  13.9662  21.8095  22.3651

          k =-0.5000 0.7500-0.7500     band energies (ev):

     0.3186   9.1431  16.9629  17.6721  18.7362  24.8910

          k =-0.2500 0.5000-0.7500     band energies (ev):

     4.6529   4.9630  13.3015  13.9662  21.8095  22.3651

          k =-0.2500 1.0000-0.7500     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k =-0.7500 0.2500-1.0000     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k =-0.7500 0.7500-1.0000     band energies (ev):

    -2.0059  14.8070  16.1747  22.3353  22.5316  23.9983

          k =-0.2500 1.0000 0.7500     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k =-0.2500 1.5000 0.7500     band energies (ev):

     4.6529   4.9630  13.3015  13.9662  21.8095  22.3651

          k =-0.2500 0.7500-1.0000     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k =-0.2500 1.2500-1.0000     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k = 1.0000-0.7500 0.2500     band energies (ev):

     2.5827  10.5751  11.2912  12.4301  19.1123  21.2515

          k = 1.0000-0.2500 0.2500     band energies (ev):

     6.3734   6.8680   7.9531  15.0263  16.6761  24.2859

          k =-0.6250 0.1250-0.8750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.6250 0.6250-0.8750     band energies (ev):

    -0.4006  10.5634  15.0573  20.2789  22.2920  22.3019

          k =-0.1250 0.8750 0.6250     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.1250 1.3750 0.6250     band energies (ev):

     4.1108   6.2840  10.9031  16.3669  18.2371  26.3747

          k =-0.1250-0.8750-0.6250     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.1250-0.3750-0.6250     band energies (ev):

     1.8824   8.4270  12.9756  15.1044  21.3119  23.4587

          k =-0.1250 0.6250-0.8750     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k =-0.1250 1.1250-0.8750     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k = 0.8750-0.6250 0.1250     band energies (ev):

     5.1679   7.3416   9.7863  12.0725  20.3589  24.5661

          k = 0.8750-0.1250 0.1250     band energies (ev):

     4.0826   8.6645  10.5468  14.4191  15.7418  20.0604

          k = 0.0000 0.7500 0.5000     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k = 0.0000 1.2500 0.5000     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k = 0.0000-0.7500-0.5000     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k = 0.0000-0.2500-0.5000     band energies (ev):

    -0.2568  12.1645  13.7103  17.2562  20.6548  22.4779

          k = 0.0000 0.5000-0.7500     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k = 0.0000 1.0000-0.7500     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k = 0.7500-0.5000 0.0000     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k = 0.7500 0.0000 0.0000     band energies (ev):

     2.0193  10.9280  14.0599  14.5358  14.5358  18.2073

          k =-1.0000 0.0000-0.2500     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k =-1.0000 0.5000-0.2500     band energies (ev):

     4.2441   7.9414   9.5098  13.1697  21.6040  24.9645

          k =-1.0000-0.2500 0.0000     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k =-1.0000 0.2500 0.0000     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k = 0.0000 0.2500 1.0000     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k = 0.0000 0.7500 1.0000     band energies (ev):

     5.8516   7.2029  10.0447  11.7575  18.5868  20.8034

          k =-1.0000-0.5000 0.0000     band energies (ev):

     7.4165   7.4165   8.3727   9.6366  24.4642  24.8680

          k =-1.0000 0.0000 0.0000     band energies (ev):

     5.3325   6.6439  13.4765  14.0564  14.0564  17.6955

     the Fermi energy is     8.1818 ev

     Writing output data file al.save

                                                                                

     bravais-lattice index     =            2
     lattice parameter (a_0)   =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      15.0000  Ry
     charge density cut-off    =      60.0000  Ry
     convergence threshold     =      1.0E-10
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00


     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Al  26.9800   tau( 1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.5000000   0.0000000 )
 
      8 Sym.Ops. (no q -> -q+G )


     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=   200  Methfessel-Paxton smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      1 modes -A_1  G_1 D_1 To be done

     Representation     2      2 modes -E    G_5 D_5 To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     3.81s CPU         3.95s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     4.3 secs   av.it.:   4.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.885E-02

      iter #   2 total cpu time :     4.5 secs   av.it.:   4.6
      thresh= 0.941E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.195E+00

      iter #   3 total cpu time :     4.8 secs   av.it.:   4.4
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.554E-07

      iter #   4 total cpu time :     5.1 secs   av.it.:   5.8
      thresh= 0.235E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.119E-08

      iter #   5 total cpu time :     5.3 secs   av.it.:   5.0
      thresh= 0.344E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.538E-12

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 modes #   2  3

     Self-consistent Calculation

      iter #   1 total cpu time :     6.0 secs   av.it.:   3.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.101E-06

      iter #   2 total cpu time :     6.7 secs   av.it.:   6.2
      thresh= 0.318E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.353E-08

      iter #   3 total cpu time :     7.2 secs   av.it.:   5.5
      thresh= 0.594E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.200E-09

      iter #   4 total cpu time :     7.8 secs   av.it.:   5.3
      thresh= 0.141E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.190E-13

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    6
     List of q in the star:
          1   0.000000000   0.500000000   0.000000000
          2   0.000000000  -0.500000000   0.000000000
          3   0.500000000   0.000000000   0.000000000
          4  -0.500000000   0.000000000   0.000000000
          5   0.000000000   0.000000000   0.500000000
          6   0.000000000   0.000000000  -0.500000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.500000000   0.000000000 ) 

 **************************************************************************
     omega( 1) =       4.263985 [THz] =     142.231230 [cm-1]
     omega( 2) =       4.263985 [THz] =     142.231230 [cm-1]
     omega( 3) =       6.793209 [THz] =     226.597045 [cm-1]
 **************************************************************************

     Mode symmetry, C_4v (4mm)  point group:

     omega(  1 -  2) =        142.2  [cm-1]   --> E    G_5 D_5       
     omega(  3 -  3) =        226.6  [cm-1]   --> A_1  G_1 D_1       

 **************************************************************************
     electron-phonon interaction  ...

     Gaussian Broadening:   0.005 Ry, ngauss=   0
     DOS =  1.338727 states/spin/Ry/Unit Cell at Ef=  8.321708 eV
     lambda( 1)=  0.0004   gamma=    0.01 GHz
     lambda( 2)=  0.0003   gamma=    0.01 GHz
     lambda( 3)=  0.0020   gamma=    0.12 GHz
     Gaussian Broadening:   0.010 Ry, ngauss=   0
     DOS =  1.881758 states/spin/Ry/Unit Cell at Ef=  8.327073 eV
     lambda( 1)=  0.0597   gamma=    1.95 GHz
     lambda( 2)=  0.0533   gamma=    1.74 GHz
     lambda( 3)=  0.0619   gamma=    5.13 GHz
     Gaussian Broadening:   0.015 Ry, ngauss=   0
     DOS =  2.123245 states/spin/Ry/Unit Cell at Ef=  8.328546 eV
     lambda( 1)=  0.1030   gamma=    3.80 GHz
     lambda( 2)=  0.0932   gamma=    3.44 GHz
     lambda( 3)=  0.0914   gamma=    8.56 GHz
     Gaussian Broadening:   0.020 Ry, ngauss=   0
     DOS =  2.249757 states/spin/Ry/Unit Cell at Ef=  8.324245 eV
     lambda( 1)=  0.1112   gamma=    4.34 GHz
     lambda( 2)=  0.1015   gamma=    3.97 GHz
     lambda( 3)=  0.1130   gamma=   11.20 GHz
     Gaussian Broadening:   0.025 Ry, ngauss=   0
     DOS =  2.329820 states/spin/Ry/Unit Cell at Ef=  8.317788 eV
     lambda( 1)=  0.1145   gamma=    4.63 GHz
     lambda( 2)=  0.1056   gamma=    4.27 GHz
     lambda( 3)=  0.1442   gamma=   14.80 GHz
     Gaussian Broadening:   0.030 Ry, ngauss=   0
     DOS =  2.396042 states/spin/Ry/Unit Cell at Ef=  8.311222 eV
     lambda( 1)=  0.1195   gamma=    4.97 GHz
     lambda( 2)=  0.1116   gamma=    4.64 GHz
     lambda( 3)=  0.1751   gamma=   18.49 GHz
     Gaussian Broadening:   0.035 Ry, ngauss=   0
     DOS =  2.455235 states/spin/Ry/Unit Cell at Ef=  8.305187 eV
     lambda( 1)=  0.1260   gamma=    5.37 GHz
     lambda( 2)=  0.1191   gamma=    5.08 GHz
     lambda( 3)=  0.2002   gamma=   21.66 GHz
     Gaussian Broadening:   0.040 Ry, ngauss=   0
     DOS =  2.507879 states/spin/Ry/Unit Cell at Ef=  8.299881 eV
     lambda( 1)=  0.1327   gamma=    5.78 GHz
     lambda( 2)=  0.1269   gamma=    5.52 GHz
     lambda( 3)=  0.2196   gamma=   24.26 GHz
     Gaussian Broadening:   0.045 Ry, ngauss=   0
     DOS =  2.552970 states/spin/Ry/Unit Cell at Ef=  8.295336 eV
     lambda( 1)=  0.1388   gamma=    6.15 GHz
     lambda( 2)=  0.1341   gamma=    5.94 GHz
     lambda( 3)=  0.2345   gamma=   26.38 GHz
     Gaussian Broadening:   0.050 Ry, ngauss=   0
     DOS =  2.589584 states/spin/Ry/Unit Cell at Ef=  8.291478 eV
     lambda( 1)=  0.1439   gamma=    6.47 GHz
     lambda( 2)=  0.1401   gamma=    6.30 GHz
     lambda( 3)=  0.2459   gamma=   28.06 GHz
 
 
     Number of q in the star =    6
     List of q in the star:
          1   0.000000000   0.500000000   0.000000000
          2   0.000000000  -0.500000000   0.000000000
          3   0.500000000   0.000000000   0.000000000
          4  -0.500000000   0.000000000   0.000000000
          5   0.000000000   0.000000000   0.500000000
          6   0.000000000   0.000000000  -0.500000000
 
     init_run     :      0.02s CPU      0.03s WALL (       1 calls)
     electrons    :      2.65s CPU      2.73s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.64s CPU      2.72s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       2 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.07s WALL (    1700 calls)
     cegterg      :      2.30s CPU      2.34s WALL (     200 calls)

     Called by *egterg:
     h_psi        :      1.76s CPU      1.81s WALL (    2424 calls)
     g_psi        :      0.05s CPU      0.06s WALL (    2024 calls)
     cdiaghg      :      0.56s CPU      0.55s WALL (    2224 calls)

     Called by h_psi:
     add_vuspsi   :      0.07s CPU      0.07s WALL (    9734 calls)

     General routines
     calbec       :      0.15s CPU      0.17s WALL (   19244 calls)
     fft          :      0.00s CPU      0.01s WALL (      46 calls)
     ffts         :      0.02s CPU      0.03s WALL (     306 calls)
     fftw         :      4.12s CPU      4.16s WALL (   63420 calls)
     davcio       :      0.03s CPU      0.10s WALL (    6945 calls)
 
     Parallel routines
 
     PHONON       :    10.71s CPU        11.11s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.03s CPU      0.04s WALL (       1 calls)
 
     phq_init     :      0.03s CPU      0.04s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.01s CPU      0.01s WALL (       2 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.02s CPU      0.02s WALL (       1 calls)
     phqscf       :      3.81s CPU      4.06s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)
 
     phqscf       :      3.81s CPU      4.06s WALL (       1 calls)
     solve_linter :      3.77s CPU      4.01s WALL (       2 calls)
     drhodv       :      0.04s CPU      0.04s WALL (       2 calls)
 
     dynmat0      :      0.02s CPU      0.02s WALL (       1 calls)
     dynmat_us    :      0.02s CPU      0.02s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
 
     dynmat_us    :      0.02s CPU      0.02s WALL (       1 calls)
 
     phqscf       :      3.81s CPU      4.06s WALL (       1 calls)
     solve_linter :      3.77s CPU      4.01s WALL (       2 calls)
 
     solve_linter :      3.77s CPU      4.01s WALL (       2 calls)
     dvqpsi_us    :      0.31s CPU      0.32s WALL (     300 calls)
     ortho        :      0.03s CPU      0.03s WALL (    1300 calls)
     cgsolve      :      2.33s CPU      2.48s WALL (    1300 calls)
     incdrhoscf   :      0.38s CPU      0.39s WALL (    1300 calls)
     vpsifft      :      0.29s CPU      0.29s WALL (    1000 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (      13 calls)
     mix_pot      :      0.00s CPU      0.01s WALL (       9 calls)
     psymdvscf    :      0.02s CPU      0.01s WALL (       9 calls)
 
     dvqpsi_us    :      0.31s CPU      0.32s WALL (     300 calls)
     dvqpsi_us_on :      0.00s CPU      0.01s WALL (     300 calls)
 
     cgsolve      :      2.33s CPU      2.48s WALL (    1300 calls)
     ch_psi       :      2.28s CPU      2.41s WALL (    7310 calls)
 
     ch_psi       :      2.28s CPU      2.41s WALL (    7310 calls)
     h_psiq       :      2.10s CPU      2.20s WALL (    7310 calls)
     last         :      0.11s CPU      0.15s WALL (    7310 calls)
 
     h_psiq       :      2.10s CPU      2.20s WALL (    7310 calls)
     firstfft     :      0.90s CPU      0.94s WALL (   12429 calls)
     secondfft    :      0.88s CPU      0.88s WALL (   12429 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (    9734 calls)
 
     incdrhoscf   :      0.38s CPU      0.39s WALL (    1300 calls)
 
 
      General routines
     calbec       :      0.15s CPU      0.17s WALL (   19244 calls)
     fft          :      0.00s CPU      0.01s WALL (      46 calls)
     ffts         :      0.02s CPU      0.03s WALL (     306 calls)
     fftw         :      4.12s CPU      4.16s WALL (   63420 calls)
     davcio       :      0.03s CPU      0.10s WALL (    6945 calls)
     write_rec    :      0.03s CPU      0.04s WALL (      11 calls)
 
